| SpectraBase Compound ID | 1inr9ozhDEI |
|---|---|
| InChI | InChI=1S/C29H48O/c1-6-8-20(2)9-7-10-21(3)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,4)27(24)16-18-29(25,26)5/h8,11,21,23-27,30H,6-7,9-10,12-19H2,1-5H3/b20-8-/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | HZQDMPKLRPWZHI-IQTSHAIASA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C29H48O |
| Exact Mass | 412.370516 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2896tjhrA3I |
|---|---|
| Name | 27-Norcholest-5-en-3-ol, 25-propylidene-, (3.beta.,25Z)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.370516165 u |
| Formula | C29H48O |
| InChI | InChI=1S/C29H48O/c1-6-8-20(2)9-7-10-21(3)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,4)27(24)16-18-29(25,26)5/h8,11,21,23-27,30H,6-7,9-10,12-19H2,1-5H3/b20-8-/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | HZQDMPKLRPWZHI-IQTSHAIASA-N |
| Molecular Weight | 412.702 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])(CC[C@@]1([C@@](CCC\C(=C/CC)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.886523 |